N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide

C16H16BrN3O2S2 — CID 167986693

IUPACN-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)Nc2nc(-c3cc(Br)cs3)cs2)C1
InChIInChI=1S/C16H16BrN3O2S2/c1-2-14(21)20-5-3-4-10(7-20)15(22)19-16-18-12(9-24-16)13-6-11(17)8-23-13/h2,6,8-10H,1,3-5,7H2,(H,18,19,22)
InChIKeyMPCGNACQOLJIKL-UHFFFAOYSA-N
MW426.36 g/mol
LogP4.00
Rot. Bonds4

About N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide

N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 167986693) has the molecular formula C16H16BrN3O2S2 and a molecular weight of 426.36 g/mol. Its IUPAC name is N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID167986693
Molecular FormulaC16H16BrN3O2S2
Molecular Weight426.36 g/mol
Exact Mass424.99
IUPAC NameN-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)Nc2nc(-c3cc(Br)cs3)cs2)C1
InChIInChI=1S/C16H16BrN3O2S2/c1-2-14(21)20-5-3-4-10(7-20)15(22)19-16-18-12(9-24-16)13-6-11(17)8-23-13/h2,6,8-10H,1,3-5,7H2,(H,18,19,22)
InChIKeyMPCGNACQOLJIKL-UHFFFAOYSA-N
XLogP4.00
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 119785268
N-(4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylazetidine-3-carboxamide
CID 170709743
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166420564
1-(3-methylbut-2-enoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 51090788
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-1-butanoylpiperidine-3-carboxamide
CID 78904413
(3R)-1-(furan-2-carbonyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 51930797
(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889920
tert-butyl 3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 55467468
(3S)-1-(4-chlorobenzoyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 27282898
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167971343
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-propanoylpiperidine-3-carboxamide
CID 60529706
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1225742

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 167986693) is N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)Nc2nc(-c3cc(Br)cs3)cs2)C1.
What is the InChIKey of N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is MPCGNACQOLJIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S2/c1-2-14(21)20-5-3-4-10(7-20)15(22)19-16-18-12(9-24-16)13-6-11(17)8-23-13/h2,6,8-10H,1,3-5,7H2,(H,18,19,22).
What are the key properties of N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide?
N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 426.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 167986693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).